Program PWSCF v.5.1.1 starts on 14Nov2015 at 11:35:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 174 49 14 7180 1077 166 Max 176 50 15 7183 1094 169 Sum 8395 2383 673 344683 52131 8009 bravais-lattice index = 14 lattice parameter (alat) = 12.3125 a.u. unit-cell volume = 896.6249 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.312510 celldm(2)= 1.000000 celldm(3)= 0.554677 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.554677 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.802850 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ru 16.00 101.07000 Ru( 1.00) Mn 15.00 54.93800 Mn( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3004750), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6009500), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9014250), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3004750), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6009500), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9014250), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3004750), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6009500), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9014250), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3004750), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6009500), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9014250), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 344683 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 52131 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 284, 130) NL pseudopotentials 0.53 Mb ( 142, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7181) G-vector shells 0.02 Mb ( 3256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 284, 520) Each subspace H/S matrix 4.13 Mb ( 520, 520) Each matrix 0.98 Mb ( 246, 2, 130) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 107.99589, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 43.5 secs per-process dynamical memory: 82.4 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 2.9 total cpu time spent up to now is 89.9 secs total energy = -1283.20422443 Ry Harris-Foulkes estimate = -1283.33616321 Ry estimated scf accuracy < 0.32783393 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 3.4 total cpu time spent up to now is 117.7 secs total energy = -1283.11952636 Ry Harris-Foulkes estimate = -1283.34832948 Ry estimated scf accuracy < 2.09326653 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 141.9 secs total energy = -1283.23042258 Ry Harris-Foulkes estimate = -1283.30093511 Ry estimated scf accuracy < 1.01017749 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 160.6 secs total energy = -1283.25660741 Ry Harris-Foulkes estimate = -1283.26355081 Ry estimated scf accuracy < 0.16984382 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 179.2 secs total energy = -1283.25396724 Ry Harris-Foulkes estimate = -1283.25790804 Ry estimated scf accuracy < 0.03142222 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 2.3 total cpu time spent up to now is 200.7 secs total energy = -1283.25345424 Ry Harris-Foulkes estimate = -1283.25602966 Ry estimated scf accuracy < 0.02991102 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 1.0 total cpu time spent up to now is 220.4 secs total energy = -1283.25658625 Ry Harris-Foulkes estimate = -1283.25389277 Ry estimated scf accuracy < 0.00062894 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-07, avg # of iterations = 4.9 total cpu time spent up to now is 251.1 secs total energy = -1283.25872517 Ry Harris-Foulkes estimate = -1283.25669358 Ry estimated scf accuracy < 0.00032786 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 2.1 total cpu time spent up to now is 272.3 secs total energy = -1283.25923637 Ry Harris-Foulkes estimate = -1283.25875210 Ry estimated scf accuracy < 0.00059965 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 290.9 secs total energy = -1283.25962142 Ry Harris-Foulkes estimate = -1283.25924031 Ry estimated scf accuracy < 0.00018988 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.1 total cpu time spent up to now is 309.6 secs total energy = -1283.25988219 Ry Harris-Foulkes estimate = -1283.25962263 Ry estimated scf accuracy < 0.00006131 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-08, avg # of iterations = 1.4 total cpu time spent up to now is 328.8 secs total energy = -1283.26002320 Ry Harris-Foulkes estimate = -1283.25988263 Ry estimated scf accuracy < 0.00004421 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 347.4 secs total energy = -1283.26012849 Ry Harris-Foulkes estimate = -1283.26002377 Ry estimated scf accuracy < 0.00000183 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.6 total cpu time spent up to now is 372.3 secs total energy = -1283.26018406 Ry Harris-Foulkes estimate = -1283.26012871 Ry estimated scf accuracy < 0.00000601 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 393.2 secs total energy = -1283.26020569 Ry Harris-Foulkes estimate = -1283.26018414 Ry estimated scf accuracy < 0.00003173 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 411.8 secs total energy = -1283.26021778 Ry Harris-Foulkes estimate = -1283.26020571 Ry estimated scf accuracy < 0.00002453 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 433.0 secs total energy = -1283.26022683 Ry Harris-Foulkes estimate = -1283.26021789 Ry estimated scf accuracy < 0.00000356 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 456.1 secs total energy = -1283.26024075 Ry Harris-Foulkes estimate = -1283.26022723 Ry estimated scf accuracy < 0.00001791 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 476.7 secs total energy = -1283.26024537 Ry Harris-Foulkes estimate = -1283.26024079 Ry estimated scf accuracy < 0.00000403 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 1.0 total cpu time spent up to now is 495.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6515 PWs) bands (ev): -63.0878 -63.0878 -63.0797 -63.0797 -63.0797 -63.0797 -56.4471 -56.4471 -56.4437 -56.4437 -56.4437 -56.4437 -32.7311 -32.7311 -32.7237 -32.7237 -32.7011 -32.7011 -31.5336 -31.5336 -31.5167 -31.5167 -31.4823 -31.4823 -31.3835 -31.3835 -31.3819 -31.3819 -31.3688 -31.3688 -28.8073 -28.8073 -28.8053 -28.8053 -28.7900 -28.7900 -25.4991 -25.4991 -25.4779 -25.4779 -25.4581 -25.4581 -25.3530 -25.3530 -25.3444 -25.3444 -25.3402 -25.3402 2.6854 2.6854 3.9079 3.9079 4.4114 4.4114 9.9136 9.9136 9.9723 9.9723 10.5470 10.5470 10.5872 10.5872 11.5225 11.5225 11.7234 11.7234 12.1187 12.1187 12.1525 12.1525 12.3289 12.3289 13.2822 13.2822 13.3434 13.3434 13.6201 13.6201 13.6578 13.6578 13.7917 13.7917 13.9628 13.9628 14.0239 14.0239 14.1396 14.1396 14.3541 14.3541 14.3972 14.3972 15.0353 15.0353 15.0387 15.0387 15.1372 15.1372 15.1425 15.1425 15.1462 15.1462 15.2391 15.2391 15.8997 15.8997 15.9494 15.9494 16.0316 16.0316 16.2048 16.2048 16.2643 16.2643 16.4196 16.4196 16.4326 16.4326 16.4460 16.4460 16.4665 16.4665 16.5291 16.5291 18.0612 18.0612 19.2690 19.2690 19.5014 19.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2166 0.2166 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3005 ( 6491 PWs) bands (ev): -63.0877 -63.0877 -63.0796 -63.0796 -63.0796 -63.0796 -56.4469 -56.4469 -56.4434 -56.4434 -56.4434 -56.4434 -32.7314 -32.7314 -32.7243 -32.7239 -32.7013 -32.7013 -31.5337 -31.5337 -31.5169 -31.5169 -31.4825 -31.4822 -31.3846 -31.3846 -31.3836 -31.3827 -31.3698 -31.3698 -28.8085 -28.8085 -28.8063 -28.8059 -28.7914 -28.7914 -25.5001 -25.5001 -25.4787 -25.4787 -25.4599 -25.4596 -25.3560 -25.3560 -25.3466 -25.3459 -25.3426 -25.3426 2.9347 2.9347 4.0393 4.0393 4.4250 4.4250 10.1897 10.1897 10.2429 10.2520 10.7133 10.7133 10.7562 10.7694 11.2507 11.2507 11.4664 11.4664 11.5810 11.5810 11.9009 11.9009 11.9410 11.9490 13.1385 13.1385 13.1988 13.2230 13.3942 13.4350 13.4372 13.4372 13.6913 13.6913 14.0004 14.0004 14.0121 14.0969 14.0969 14.1619 14.5327 14.5830 14.5830 14.6058 14.8982 14.8982 15.0911 15.0911 15.2446 15.2998 15.3307 15.3307 15.3606 15.3668 15.3668 15.3693 15.9124 15.9124 15.9458 15.9458 16.0178 16.0231 16.2909 16.2909 16.3262 16.3262 16.3295 16.3761 16.4289 16.4289 16.5106 16.5107 16.5107 16.5984 16.6037 16.6037 17.6799 17.6799 18.8686 18.8686 19.3953 19.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0984 0.0984 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6010 ( 6532 PWs) bands (ev): -63.0875 -63.0875 -63.0795 -63.0795 -63.0795 -63.0795 -56.4464 -56.4464 -56.4430 -56.4430 -56.4430 -56.4430 -32.7320 -32.7320 -32.7253 -32.7248 -32.7019 -32.7019 -31.5338 -31.5338 -31.5173 -31.5173 -31.4827 -31.4825 -31.3868 -31.3868 -31.3861 -31.3852 -31.3718 -31.3718 -28.8110 -28.8110 -28.8079 -28.8074 -28.7945 -28.7945 -25.5025 -25.5025 -25.4808 -25.4808 -25.4636 -25.4633 -25.3618 -25.3618 -25.3503 -25.3495 -25.3474 -25.3474 3.5735 3.5735 4.2880 4.2880 4.4520 4.4520 10.0861 10.0861 10.3124 10.3124 10.5847 10.5847 10.6268 10.6359 11.2278 11.2278 11.2906 11.3193 11.3622 11.3622 11.6918 11.6918 11.7499 11.7575 13.0019 13.0019 13.0425 13.0656 13.4456 13.4456 13.4821 13.4981 13.4981 13.5130 13.7528 13.8762 13.8762 13.8788 14.2228 14.2228 14.5766 14.5766 14.6135 14.6723 14.7281 14.7281 15.0020 15.0020 15.5858 15.5858 15.5873 15.5956 15.6692 15.7017 15.7196 15.7196 15.7869 15.7869 15.8669 15.8669 15.9041 15.9395 16.1359 16.1359 16.2755 16.2761 16.2761 16.2845 16.7355 16.7355 16.7395 16.8343 16.9196 16.9196 17.0689 17.0689 17.5452 17.5452 17.6902 17.6902 19.0828 19.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.7557 0.7557 0.1668 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9014 ( 6556 PWs) bands (ev): -63.0875 -63.0875 -63.0794 -63.0794 -63.0794 -63.0794 -56.4462 -56.4462 -56.4427 -56.4427 -56.4427 -56.4427 -32.7323 -32.7323 -32.7255 -32.7255 -32.7022 -32.7022 -31.5339 -31.5339 -31.5175 -31.5175 -31.4827 -31.4827 -31.3879 -31.3879 -31.3869 -31.3869 -31.3728 -31.3728 -28.8122 -28.8122 -28.8084 -28.8084 -28.7961 -28.7961 -25.5038 -25.5038 -25.4820 -25.4820 -25.4655 -25.4655 -25.3645 -25.3645 -25.3516 -25.3516 -25.3497 -25.3497 4.1709 4.1709 4.2258 4.2258 4.4654 4.4654 9.3725 9.3725 9.8236 9.8236 10.5976 10.5976 10.6466 10.6466 11.3125 11.3125 11.5638 11.5638 11.6475 11.6475 11.9128 11.9128 12.0086 12.0086 12.8943 12.8943 12.9055 12.9055 13.3645 13.3645 13.3862 13.3862 13.4566 13.4566 13.8897 13.8897 13.9344 13.9344 14.2434 14.2434 14.6313 14.6313 14.6899 14.6899 14.7302 14.7302 15.3173 15.3173 15.4222 15.4222 15.4319 15.4319 15.5659 15.5659 15.7322 15.7322 15.7420 15.7420 15.7741 15.7741 15.7806 15.7806 15.9485 15.9485 16.3227 16.3227 16.3382 16.3382 16.8908 16.8908 16.9928 16.9928 17.0561 17.0561 17.3271 17.3271 17.3799 17.3799 17.7302 17.7302 18.9264 18.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9994 0.9994 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6502 PWs) bands (ev): -63.0877 -63.0877 -63.0797 -63.0797 -63.0796 -63.0796 -56.4467 -56.4467 -56.4441 -56.4441 -56.4437 -56.4437 -32.7310 -32.7310 -32.7238 -32.7238 -32.7010 -32.7010 -31.5333 -31.5333 -31.5170 -31.5170 -31.4824 -31.4824 -31.3835 -31.3835 -31.3820 -31.3820 -31.3687 -31.3687 -28.8064 -28.8064 -28.8040 -28.8040 -28.7922 -28.7922 -25.4955 -25.4954 -25.4779 -25.4778 -25.4616 -25.4616 -25.3520 -25.3519 -25.3451 -25.3450 -25.3408 -25.3408 2.8922 2.8926 3.8165 3.8194 4.2180 4.2208 9.5213 9.5290 9.7898 9.7969 10.6970 10.6980 10.9878 10.9888 11.6724 11.6753 11.8073 11.8237 11.8611 11.8708 12.2208 12.2428 12.7310 12.7311 13.0488 13.0722 13.0968 13.1315 13.1639 13.1998 13.5664 13.6137 13.7681 13.7691 13.9444 13.9511 14.2370 14.2692 14.3316 14.3509 14.4229 14.4281 14.6827 14.6940 15.0002 15.0249 15.0866 15.1061 15.1586 15.1840 15.2361 15.2829 15.3478 15.3552 15.3807 15.4021 15.6341 15.6565 15.7910 15.8213 16.0397 16.0467 16.1199 16.1367 16.1571 16.1780 16.1990 16.2111 16.4165 16.4415 16.5523 16.5654 16.8458 16.8567 17.2461 17.2487 18.1905 18.1949 18.9579 18.9652 19.3385 19.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3005 ( 6512 PWs) bands (ev): -63.0876 -63.0876 -63.0796 -63.0796 -63.0796 -63.0796 -56.4464 -56.4464 -56.4439 -56.4439 -56.4434 -56.4434 -32.7313 -32.7312 -32.7244 -32.7240 -32.7014 -32.7014 -31.5334 -31.5333 -31.5171 -31.5169 -31.4825 -31.4825 -31.3849 -31.3847 -31.3834 -31.3829 -31.3697 -31.3697 -28.8077 -28.8075 -28.8051 -28.8047 -28.7936 -28.7935 -25.4966 -25.4964 -25.4789 -25.4788 -25.4632 -25.4631 -25.3549 -25.3548 -25.3475 -25.3468 -25.3433 -25.3432 3.1229 3.1235 3.9556 3.9583 4.2731 4.2759 9.7738 9.7864 9.9847 9.9961 10.8114 10.8262 11.1069 11.1318 11.1665 11.2021 11.5521 11.5589 11.6291 11.6443 11.9413 11.9689 12.1221 12.1612 13.0501 13.0652 13.1508 13.1606 13.3409 13.3679 13.5028 13.5199 13.5737 13.5967 13.7964 13.8153 13.9842 14.0634 14.3844 14.4583 14.7050 14.7293 14.7950 14.8206 14.9537 15.0024 15.0865 15.1537 15.2321 15.2400 15.3026 15.3344 15.3432 15.3773 15.5199 15.5433 15.7014 15.7222 15.8647 15.8894 16.0036 16.0094 16.0777 16.0966 16.2927 16.3131 16.3815 16.3879 16.5620 16.5747 16.6021 16.6268 16.9326 16.9571 17.0659 17.0844 17.8669 17.8878 18.5291 18.5341 18.9023 18.9234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7838 0.3703 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6010 ( 6518 PWs) bands (ev): -63.0875 -63.0875 -63.0795 -63.0795 -63.0794 -63.0794 -56.4460 -56.4460 -56.4434 -56.4434 -56.4430 -56.4430 -32.7319 -32.7318 -32.7251 -32.7247 -32.7022 -32.7022 -31.5337 -31.5336 -31.5172 -31.5170 -31.4829 -31.4829 -31.3874 -31.3872 -31.3856 -31.3853 -31.3716 -31.3716 -28.8101 -28.8100 -28.8069 -28.8065 -28.7962 -28.7962 -25.4990 -25.4988 -25.4811 -25.4809 -25.4667 -25.4666 -25.3604 -25.3602 -25.3514 -25.3507 -25.3482 -25.3479 3.7017 3.7026 4.2384 4.2401 4.3836 4.3857 9.8123 9.8227 10.0839 10.0889 10.5390 10.5582 10.6667 10.6769 11.0976 11.1278 11.5078 11.5226 11.5579 11.5857 11.6573 11.6878 11.7915 11.8092 13.0772 13.1035 13.1489 13.1733 13.3267 13.3588 13.4025 13.4209 13.4954 13.5028 13.6685 13.7460 13.7734 13.7967 14.4810 14.5115 14.6174 14.6753 14.7316 14.7773 14.8996 14.9084 15.0868 15.1068 15.4430 15.4498 15.5206 15.5372 15.5890 15.6064 15.6752 15.7037 15.7424 15.7675 15.8603 15.8920 15.9592 15.9803 16.0078 16.0196 16.3433 16.3586 16.4424 16.4551 16.4845 16.5001 16.5961 16.6661 17.2844 17.3372 17.4804 17.5407 17.7617 17.8038 17.9100 17.9267 18.8351 18.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.8338 0.3271 0.0035 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9014 ( 6512 PWs) bands (ev): -63.0874 -63.0874 -63.0794 -63.0794 -63.0794 -63.0794 -56.4457 -56.4457 -56.4431 -56.4431 -56.4427 -56.4427 -32.7321 -32.7321 -32.7253 -32.7253 -32.7026 -32.7026 -31.5338 -31.5338 -31.5172 -31.5172 -31.4831 -31.4831 -31.3886 -31.3886 -31.3866 -31.3865 -31.3726 -31.3725 -28.8112 -28.8112 -28.8077 -28.8076 -28.7976 -28.7975 -25.5002 -25.5001 -25.4823 -25.4822 -25.4685 -25.4685 -25.3628 -25.3628 -25.3531 -25.3527 -25.3504 -25.3501 4.1934 4.1935 4.2685 4.2685 4.4382 4.4383 9.4183 9.4200 9.4760 9.4776 10.7762 10.7891 10.8162 10.8197 11.1060 11.1262 11.4839 11.4993 11.6584 11.6639 11.7463 11.7569 11.8674 11.8833 12.9912 13.0151 13.1384 13.1501 13.2776 13.2796 13.3453 13.3791 13.4330 13.4642 13.7448 13.7491 13.8549 13.8668 14.5026 14.5140 14.6504 14.6942 14.7441 14.7858 14.8150 14.8245 15.2997 15.3011 15.4203 15.4290 15.4538 15.4592 15.5337 15.5347 15.7000 15.7304 15.7667 15.7699 15.7915 15.8029 15.8076 15.8340 15.8499 15.8613 16.3839 16.3991 16.4061 16.4159 16.6018 16.6065 16.6534 16.6558 17.4065 17.4072 17.5582 17.5710 17.7369 17.7492 18.2332 18.2513 19.0006 19.0055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9997 0.9987 0.9971 0.9959 0.9719 0.9151 0.8234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6520 PWs) bands (ev): -63.0877 -63.0877 -63.0797 -63.0797 -63.0796 -63.0796 -56.4460 -56.4460 -56.4448 -56.4448 -56.4437 -56.4437 -32.7308 -32.7308 -32.7240 -32.7240 -32.7010 -32.7010 -31.5329 -31.5329 -31.5173 -31.5173 -31.4825 -31.4825 -31.3834 -31.3834 -31.3821 -31.3821 -31.3686 -31.3686 -28.8060 -28.8060 -28.8009 -28.8009 -28.7958 -28.7958 -25.4905 -25.4905 -25.4782 -25.4782 -25.4659 -25.4659 -25.3507 -25.3507 -25.3461 -25.3461 -25.3415 -25.3415 3.3430 3.3430 3.4782 3.4782 4.0287 4.0287 9.2830 9.2830 10.0113 10.0113 10.2554 10.2554 11.3766 11.3766 11.6967 11.6967 11.8440 11.8440 12.1134 12.1134 12.2469 12.2469 12.4467 12.4467 12.9684 12.9684 13.2173 13.2173 13.2320 13.2320 13.5813 13.5813 13.7581 13.7581 13.9665 13.9665 14.2367 14.2367 14.3605 14.3605 14.4912 14.4912 14.7359 14.7359 15.0393 15.0393 15.1124 15.1124 15.1607 15.1607 15.2930 15.2930 15.4770 15.4770 15.5377 15.5377 15.6575 15.6575 15.8044 15.8044 15.8863 15.8863 16.1875 16.1875 16.3144 16.3144 16.4467 16.4467 16.4733 16.4733 16.4985 16.4985 17.0911 17.0911 18.0023 18.0023 18.2640 18.2640 18.3246 18.3246 18.7474 18.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.4259 0.4259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3005 ( 6514 PWs) bands (ev): -63.0877 -63.0877 -63.0796 -63.0796 -63.0796 -63.0796 -56.4457 -56.4457 -56.4446 -56.4446 -56.4434 -56.4434 -32.7312 -32.7310 -32.7244 -32.7241 -32.7015 -32.7015 -31.5332 -31.5330 -31.5174 -31.5170 -31.4828 -31.4826 -31.3850 -31.3847 -31.3832 -31.3832 -31.3695 -31.3695 -28.8073 -28.8069 -28.8022 -28.8018 -28.7970 -28.7969 -25.4918 -25.4913 -25.4795 -25.4793 -25.4674 -25.4672 -25.3534 -25.3531 -25.3489 -25.3482 -25.3440 -25.3438 3.5187 3.5200 3.6602 3.6623 4.1227 4.1268 9.5289 9.5374 10.1809 10.1815 10.2308 10.2433 11.2814 11.3306 11.3934 11.4443 11.6229 11.6361 11.7499 11.7690 11.7957 11.7966 12.3703 12.4367 13.0255 13.0262 13.1953 13.2096 13.3918 13.4080 13.4280 13.4443 13.4616 13.4806 13.7583 13.7757 14.0351 14.0906 14.5121 14.5221 14.6950 14.7583 14.8625 14.9065 15.0386 15.0512 15.2135 15.2753 15.3169 15.3196 15.3447 15.3533 15.3651 15.3831 15.5649 15.6003 15.6653 15.6984 15.7209 15.7335 15.8900 15.8985 16.1534 16.1633 16.2119 16.2126 16.3824 16.3884 16.8118 16.8258 16.8854 16.8992 17.3647 17.4192 17.6165 17.6315 17.8242 17.8916 17.9704 17.9737 18.7372 18.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3615 0.2323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6010 ( 6528 PWs) bands (ev): -63.0875 -63.0875 -63.0795 -63.0795 -63.0795 -63.0795 -56.4453 -56.4453 -56.4441 -56.4441 -56.4430 -56.4430 -32.7318 -32.7316 -32.7250 -32.7247 -32.7025 -32.7024 -31.5336 -31.5333 -31.5172 -31.5168 -31.4833 -31.4831 -31.3879 -31.3875 -31.3853 -31.3853 -31.3714 -31.3714 -28.8097 -28.8094 -28.8044 -28.8042 -28.7992 -28.7990 -25.4941 -25.4936 -25.4822 -25.4820 -25.4705 -25.4703 -25.3582 -25.3577 -25.3536 -25.3530 -25.3486 -25.3484 3.9365 3.9391 4.0810 4.0836 4.3148 4.3201 9.5357 9.5456 10.0900 10.0967 10.3028 10.3502 10.8446 10.8744 10.9736 10.9989 11.5525 11.6009 11.6560 11.6579 11.6675 11.7212 11.9048 11.9351 13.1369 13.1466 13.1799 13.2252 13.2477 13.2670 13.3989 13.4342 13.4520 13.4748 13.6751 13.7052 13.7319 13.7601 14.6074 14.6795 14.7269 14.7527 14.8504 14.8886 15.0007 15.0174 15.2150 15.2441 15.3264 15.3274 15.4384 15.4492 15.5244 15.5610 15.6714 15.6888 15.7133 15.7319 15.8656 15.8682 15.9279 15.9518 16.1043 16.1340 16.2871 16.3129 16.4151 16.4329 16.5125 16.5300 16.5762 16.6187 17.6224 17.6467 17.7524 17.8125 17.8376 17.8876 18.3042 18.3272 18.5835 18.5897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7727 0.7377 0.0336 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9014 ( 6500 PWs) bands (ev): -63.0874 -63.0874 -63.0794 -63.0794 -63.0794 -63.0794 -56.4450 -56.4450 -56.4439 -56.4439 -56.4427 -56.4427 -32.7320 -32.7320 -32.7251 -32.7251 -32.7029 -32.7029 -31.5336 -31.5336 -31.5169 -31.5169 -31.4835 -31.4835 -31.3891 -31.3891 -31.3864 -31.3864 -31.3723 -31.3723 -28.8108 -28.8108 -28.8054 -28.8054 -28.8001 -28.8001 -25.4951 -25.4951 -25.4835 -25.4835 -25.4720 -25.4720 -25.3600 -25.3600 -25.3555 -25.3555 -25.3506 -25.3506 4.2163 4.2163 4.3326 4.3326 4.3907 4.3907 9.1657 9.1657 9.6717 9.6717 10.3294 10.3294 11.1475 11.1475 11.3243 11.3243 11.4104 11.4104 11.5635 11.5635 11.6341 11.6341 11.7417 11.7417 13.1637 13.1637 13.1965 13.1965 13.3015 13.3015 13.3838 13.3838 13.4987 13.4987 13.5321 13.5321 13.7815 13.7815 14.6364 14.6364 14.7249 14.7249 14.8075 14.8075 14.8823 14.8823 15.3927 15.3927 15.3978 15.3978 15.4394 15.4394 15.5224 15.5224 15.6404 15.6404 15.7587 15.7587 15.8203 15.8203 15.9340 15.9340 16.1325 16.1325 16.2275 16.2275 16.4315 16.4315 16.4665 16.4665 16.4909 16.4909 17.6794 17.6794 17.8766 17.8766 18.1066 18.1066 18.2366 18.2366 19.1366 19.1366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9895 0.9895 0.0218 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6537 PWs) bands (ev): -63.0878 -63.0878 -63.0797 -63.0797 -63.0797 -63.0797 -56.4460 -56.4460 -56.4448 -56.4448 -56.4437 -56.4437 -32.7308 -32.7308 -32.7240 -32.7240 -32.7010 -32.7010 -31.5329 -31.5329 -31.5173 -31.5173 -31.4825 -31.4825 -31.3834 -31.3834 -31.3821 -31.3821 -31.3686 -31.3686 -28.8059 -28.8059 -28.8011 -28.8011 -28.7958 -28.7958 -25.4904 -25.4904 -25.4785 -25.4785 -25.4659 -25.4659 -25.3509 -25.3509 -25.3458 -25.3458 -25.3416 -25.3416 3.2456 3.2456 3.6830 3.6830 3.9142 3.9142 9.5174 9.5174 9.7273 9.7273 10.2264 10.2264 11.4406 11.4406 11.7563 11.7563 11.9412 11.9412 11.9561 11.9561 12.2465 12.2465 12.5079 12.5079 13.0855 13.0855 13.1337 13.1337 13.1959 13.1959 13.6326 13.6326 13.7841 13.7841 13.9062 13.9062 14.1734 14.1734 14.3355 14.3355 14.4501 14.4501 14.5644 14.5644 15.1462 15.1462 15.2493 15.2493 15.3113 15.3113 15.3608 15.3608 15.3948 15.3948 15.4199 15.4199 15.6034 15.6034 15.7506 15.7506 16.0154 16.0154 16.1717 16.1717 16.2122 16.2122 16.3884 16.3884 16.4014 16.4014 16.5960 16.5960 17.3035 17.3035 18.0592 18.0592 18.0764 18.0764 18.4494 18.4494 19.2331 19.2331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3005 ( 6504 PWs) bands (ev): -63.0876 -63.0876 -63.0796 -63.0796 -63.0796 -63.0796 -56.4457 -56.4457 -56.4446 -56.4446 -56.4434 -56.4434 -32.7311 -32.7311 -32.7244 -32.7241 -32.7015 -32.7015 -31.5332 -31.5330 -31.5173 -31.5171 -31.4828 -31.4826 -31.3849 -31.3848 -31.3832 -31.3832 -31.3695 -31.3695 -28.8071 -28.8070 -28.8022 -28.8020 -28.7969 -28.7968 -25.4917 -25.4911 -25.4797 -25.4796 -25.4672 -25.4672 -25.3534 -25.3533 -25.3488 -25.3479 -25.3440 -25.3439 3.4385 3.4398 3.8350 3.8352 4.0264 4.0277 9.7086 9.7120 9.8804 9.8898 10.3063 10.3135 11.3424 11.3623 11.4547 11.4568 11.5993 11.6256 11.6966 11.7151 12.0137 12.0246 12.1109 12.1399 13.1746 13.1811 13.2420 13.2509 13.3260 13.3295 13.4681 13.4700 13.5839 13.5952 13.7101 13.7306 13.8458 13.8805 14.5795 14.6199 14.7039 14.7338 14.7421 14.7854 15.1800 15.1889 15.2270 15.2379 15.3023 15.3145 15.3453 15.3475 15.4436 15.4530 15.5133 15.5198 15.6234 15.6408 15.7320 15.7378 15.9081 15.9280 16.1866 16.1915 16.2761 16.2790 16.3313 16.3342 16.6677 16.6697 16.7375 16.7446 17.4266 17.4589 17.7048 17.7081 18.0731 18.0818 18.1036 18.1262 18.6412 18.6661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1302 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6010 ( 6501 PWs) bands (ev): -63.0875 -63.0875 -63.0794 -63.0794 -63.0794 -63.0794 -56.4453 -56.4453 -56.4441 -56.4441 -56.4430 -56.4430 -32.7317 -32.7316 -32.7250 -32.7247 -32.7025 -32.7024 -31.5335 -31.5334 -31.5171 -31.5169 -31.4833 -31.4831 -31.3878 -31.3876 -31.3853 -31.3853 -31.3714 -31.3714 -28.8096 -28.8096 -28.8042 -28.8041 -28.7991 -28.7991 -25.4940 -25.4935 -25.4823 -25.4821 -25.4703 -25.4702 -25.3581 -25.3579 -25.3535 -25.3527 -25.3486 -25.3485 3.9009 3.9030 4.1678 4.1685 4.2668 4.2683 9.5544 9.5620 10.0890 10.0915 10.1697 10.1889 11.0211 11.0286 11.2100 11.2376 11.3568 11.3845 11.6003 11.6011 11.7374 11.7495 11.8076 11.8251 13.1672 13.1775 13.2627 13.2725 13.3351 13.3502 13.3937 13.4053 13.4631 13.4790 13.5409 13.5943 13.7227 13.7410 14.5671 14.6215 14.7167 14.7189 14.8868 14.8882 15.0659 15.0848 15.2238 15.2282 15.3861 15.4139 15.4163 15.4376 15.5241 15.5648 15.6202 15.6432 15.7268 15.7551 15.8192 15.8503 15.9705 15.9897 16.0896 16.0982 16.2902 16.2930 16.4035 16.4086 16.5183 16.5259 16.5718 16.5874 17.6025 17.6073 17.6721 17.6926 17.9566 17.9696 18.3239 18.3540 18.7897 18.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9904 0.9127 0.0015 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9014 ( 6530 PWs) bands (ev): -63.0874 -63.0874 -63.0794 -63.0794 -63.0794 -63.0794 -56.4450 -56.4450 -56.4439 -56.4439 -56.4427 -56.4427 -32.7320 -32.7320 -32.7251 -32.7251 -32.7029 -32.7029 -31.5336 -31.5336 -31.5169 -31.5169 -31.4835 -31.4835 -31.3891 -31.3891 -31.3863 -31.3863 -31.3723 -31.3723 -28.8109 -28.8109 -28.8053 -28.8053 -28.8003 -28.8003 -25.4951 -25.4951 -25.4837 -25.4837 -25.4720 -25.4720 -25.3602 -25.3602 -25.3553 -25.3553 -25.3508 -25.3508 4.2162 4.2162 4.3270 4.3270 4.3966 4.3966 9.1635 9.1635 9.7005 9.7005 10.2828 10.2828 11.0868 11.0868 11.3924 11.3924 11.4497 11.4497 11.5824 11.5824 11.6175 11.6175 11.7097 11.7097 13.2116 13.2116 13.2492 13.2492 13.2729 13.2729 13.3448 13.3448 13.4681 13.4681 13.5832 13.5832 13.6977 13.6977 14.6624 14.6624 14.7431 14.7431 14.7764 14.7764 14.9313 14.9313 15.3694 15.3694 15.3871 15.3871 15.5059 15.5059 15.5329 15.5329 15.6750 15.6750 15.8012 15.8012 15.8470 15.8470 15.8911 15.8911 15.9353 15.9353 16.2982 16.2982 16.4342 16.4342 16.4610 16.4610 16.5083 16.5083 17.7277 17.7277 17.7847 17.7847 18.1259 18.1259 18.3502 18.3502 18.5823 18.5823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9304 0.9304 0.3417 0.3417 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.8822 ev ! total energy = -1283.26024803 Ry Harris-Foulkes estimate = -1283.26024540 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -518.68774597 Ry hartree contribution = 316.13586240 Ry xc contribution = -196.24430814 Ry ewald contribution = -884.46319356 Ry smearing contrib. (-TS) = -0.00086276 Ry convergence has been achieved in 20 iterations Writing output data file MnAsRu.save init_run : 14.23s CPU 22.20s WALL ( 1 calls) electrons : 442.06s CPU 452.14s WALL ( 1 calls) Called by init_run: wfcinit : 5.40s CPU 6.72s WALL ( 1 calls) potinit : 0.72s CPU 2.02s WALL ( 1 calls) Called by electrons: c_bands : 312.17s CPU 319.38s WALL ( 21 calls) sum_band : 102.12s CPU 103.22s WALL ( 21 calls) v_of_rho : 1.16s CPU 1.90s WALL ( 21 calls) v_h : 0.09s CPU 0.09s WALL ( 21 calls) v_xc : 1.06s CPU 1.45s WALL ( 21 calls) newd : 26.80s CPU 26.96s WALL ( 21 calls) mix_rho : 0.82s CPU 1.64s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.49s WALL ( 688 calls) cegterg : 303.32s CPU 310.34s WALL ( 336 calls) Called by sum_band: sum_band:bec : 5.49s CPU 5.64s WALL ( 336 calls) addusdens : 12.80s CPU 12.82s WALL ( 21 calls) Called by *egterg: h_psi : 146.97s CPU 149.31s WALL ( 1018 calls) s_psi : 19.83s CPU 19.91s WALL ( 1018 calls) g_psi : 0.19s CPU 0.20s WALL ( 666 calls) cdiaghg : 82.35s CPU 82.52s WALL ( 986 calls) cegterg:over : 23.87s CPU 23.81s WALL ( 666 calls) cegterg:upda : 5.51s CPU 5.53s WALL ( 666 calls) cegterg:last : 4.24s CPU 4.25s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 110.31s CPU 111.37s WALL ( 1018 calls) h_psi:vnl : 36.31s CPU 37.52s WALL ( 1018 calls) add_vuspsi : 14.89s CPU 15.57s WALL ( 1018 calls) General routines calbec : 31.16s CPU 31.55s WALL ( 1354 calls) fft : 2.37s CPU 3.45s WALL ( 645 calls) ffts : 0.12s CPU 0.11s WALL ( 168 calls) fftw : 119.54s CPU 119.66s WALL ( 469064 calls) interpolate : 0.68s CPU 0.71s WALL ( 168 calls) Parallel routines fft_scatter : 78.16s CPU 78.14s WALL ( 469877 calls) PWSCF : 7m46.66s CPU 8m27.65s WALL This run was terminated on: 11:43:41 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=